MMsINC Database Search


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MMsINC code: MMs00830973

Type: Neutral
Formula: C₁₅H₁₆N₄OS₂

SMILES:

s1c2c(nc1NC(=O)C(Sc1nccn1C)CC)cccc2

InChI:

InChI=1/C15H16N4OS2/c1-3-11(22-15-16-8-9-19(15)2)13(20)18-14-17-10-6-4-5-7-12(10)21-14/h4-9,11H,3H2,1-2H3,(H,17,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2066 kcal/mol

Physical Properties
Molecular Weight: 332.452 g/mol	logS: -5.31851	SlogP: 3.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0771341	Sterimol/B1: 2.54071	Sterimol/B2: 3.72384	Sterimol/B3: 3.8499
Sterimol/B4: 9.07819	Sterimol/L: 15.8924

Surface and Volume Properties
Accessible surface: 573.487	Positive charged surface: 373.908	Negative charged surface: 199.579	Volume: 301
Hydrophobic surface: 440.73	Hydrophilic surface: 132.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.